Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3234 |
3087 |
6.58 |
|
|
|
2 |
A1 |
1819 |
1736 |
284.23 |
|
|
|
3 |
A1 |
1413 |
1349 |
1.39 |
|
|
|
4 |
A1 |
975 |
930 |
62.20 |
|
|
|
5 |
A1 |
564 |
539 |
4.40 |
|
|
|
6 |
A2 |
731 |
698 |
0.00 |
|
|
|
7 |
B1 |
821 |
783 |
74.36 |
|
|
|
8 |
B1 |
668 |
637 |
0.55 |
|
|
|
9 |
B2 |
3339 |
3188 |
0.18 |
|
|
|
10 |
B2 |
1378 |
1316 |
210.83 |
|
|
|
11 |
B2 |
970 |
926 |
10.81 |
|
|
|
12 |
B2 |
438 |
418 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8174.3 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7804.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.583 |
|
|
|
2 |
C |
0.391 |
|
|
|
3 |
H |
0.168 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
F |
-0.072 |
|
|
|
6 |
F |
-0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.922 |
0.922 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.784 |
0.000 |
0.000 |
y |
0.000 |
-21.153 |
0.000 |
z |
0.000 |
0.000 |
-20.088 |
|
Traceless |
| x | y | z |
x |
-1.163 |
0.000 |
0.000 |
y |
0.000 |
-0.217 |
0.000 |
z |
0.000 |
0.000 |
1.380 |
|
Polar |
3z2-r2 | 2.760 |
x2-y2 | -0.631 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.086 |
0.000 |
0.000 |
y |
0.000 |
3.334 |
0.000 |
z |
0.000 |
0.000 |
4.725 |
<r2> (average value of r
2) Å
2
<r2> |
62.813 |
(<r2>)1/2 |
7.925 |